Prolinimine C
| Internal ID | 309f8d33-ed54-48e1-9094-2f743c4ec707 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | methyl (2S)-1-[[5-[[5-[[(2S)-2-methoxycarbonylpyrrolidin-1-yl]iminomethyl]furan-2-yl]methyl]furan-2-yl]methylideneamino]pyrrolidine-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28N4O6/c1-30-22(28)20-5-3-11-26(20)24-14-18-9-7-16(32-18)13-17-8-10-19(33-17)15-25-27-12-4-6-21(27)23(29)31-2/h7-10,14-15,20-21H,3-6,11-13H2,1-2H3/t20-,21-/m0/s1 |
| InChI Key | LWTBDUSFHZQMQI-SFTDATJTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H28N4O6 |
| Molecular Weight | 456.50 g/mol |
| Exact Mass | 456.20088463 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7012 | 70.12% |
| Caco-2 | - | 0.8242 | 82.42% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7324 | 73.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9041 | 90.41% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5598 | 55.98% |
| BSEP inhibitior | + | 0.7298 | 72.98% |
| P-glycoprotein inhibitior | + | 0.8016 | 80.16% |
| P-glycoprotein substrate | - | 0.6627 | 66.27% |
| CYP3A4 substrate | + | 0.5323 | 53.23% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8345 | 83.45% |
| CYP3A4 inhibition | - | 0.7386 | 73.86% |
| CYP2C9 inhibition | - | 0.7889 | 78.89% |
| CYP2C19 inhibition | - | 0.6823 | 68.23% |
| CYP2D6 inhibition | - | 0.8672 | 86.72% |
| CYP1A2 inhibition | - | 0.7185 | 71.85% |
| CYP2C8 inhibition | - | 0.8233 | 82.33% |
| CYP inhibitory promiscuity | - | 0.9339 | 93.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.5022 | 50.22% |
| Eye corrosion | - | 0.9767 | 97.67% |
| Eye irritation | - | 0.9520 | 95.20% |
| Skin irritation | - | 0.8037 | 80.37% |
| Skin corrosion | - | 0.9320 | 93.20% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7932 | 79.32% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.7034 | 70.34% |
| skin sensitisation | - | 0.8731 | 87.31% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5968 | 59.68% |
| Acute Oral Toxicity (c) | III | 0.6036 | 60.36% |
| Estrogen receptor binding | + | 0.7509 | 75.09% |
| Androgen receptor binding | + | 0.7017 | 70.17% |
| Thyroid receptor binding | + | 0.5906 | 59.06% |
| Glucocorticoid receptor binding | + | 0.5538 | 55.38% |
| Aromatase binding | - | 0.5509 | 55.09% |
| PPAR gamma | + | 0.6946 | 69.46% |
| Honey bee toxicity | - | 0.8575 | 85.75% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5968 | 59.68% |
| Fish aquatic toxicity | + | 0.7269 | 72.69% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.83% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.47% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.80% | 89.63% |
| CHEMBL240 | Q12809 | HERG | 88.83% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.57% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.96% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.52% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.93% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.27% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.66% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.19% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.43% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.22% | 90.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.18% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139591120 |
| LOTUS | LTS0100804 |
| wikiData | Q105158572 |